N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C26H37N5O — CID 111751711

IUPACN,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc(CN2CCCCC2)cc1)NCCc1ccccc1
InChIInChI=1S/C26H37N5O/c1-30(2)25(32)20-29-26(27-16-15-22-9-5-3-6-10-22)28-19-23-11-13-24(14-12-23)21-31-17-7-4-8-18-31/h3,5-6,9-14H,4,7-8,15-21H2,1-2H3,(H2,27,28,29)
InChIKeyZUWLIKSQPJIHKO-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.04
Rot. Bonds9

About N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111751711) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111751711
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC NameN,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccc(CN2CCCCC2)cc1)NCCc1ccccc1
InChIInChI=1S/C26H37N5O/c1-30(2)25(32)20-29-26(27-16-15-22-9-5-3-6-10-22)28-19-23-11-13-24(14-12-23)21-31-17-7-4-8-18-31/h3,5-6,9-14H,4,7-8,15-21H2,1-2H3,(H2,27,28,29)
InChIKeyZUWLIKSQPJIHKO-UHFFFAOYSA-N
XLogP3.04
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364944
2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366111
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363882
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111231946
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111751711) is N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CN(C)C(=O)CN/C(=N/Cc1ccc(CN2CCCCC2)cc1)NCCc1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is ZUWLIKSQPJIHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-30(2)25(32)20-29-26(27-16-15-22-9-5-3-6-10-22)28-19-23-11-13-24(14-12-23)21-31-17-7-4-8-18-31/h3,5-6,9-14H,4,7-8,15-21H2,1-2H3,(H2,27,28,29).
What are the key properties of N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 435.62 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111751711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).